5-bromo-2,4-difluoro-N-(4-methoxycyclohexyl)aniline

C13H16BrF2NO — CID 102852647

IUPAC5-bromo-2,4-difluoro-N-(4-methoxycyclohexyl)aniline
SMILESCOC1CCC(Nc2cc(Br)c(F)cc2F)CC1
InChIInChI=1S/C13H16BrF2NO/c1-18-9-4-2-8(3-5-9)17-13-6-10(14)11(15)7-12(13)16/h6-9,17H,2-5H2,1H3
InChIKeyNLMZBEFHQQAJOW-UHFFFAOYSA-N
MW320.18 g/mol
LogP4.10
Rot. Bonds3

About 5-bromo-2,4-difluoro-N-(4-methoxycyclohexyl)aniline

5-bromo-2,4-difluoro-N-(4-methoxycyclohexyl)aniline (PubChem CID 102852647) has the molecular formula C13H16BrF2NO and a molecular weight of 320.18 g/mol. Its IUPAC name is 5-bromo-2,4-difluoro-N-(4-methoxycyclohexyl)aniline.

Molecular Properties

Compound Name5-bromo-2,4-difluoro-N-(4-methoxycyclohexyl)aniline
PubChem CID102852647
Molecular FormulaC13H16BrF2NO
Molecular Weight320.18 g/mol
Exact Mass319.04
IUPAC Name5-bromo-2,4-difluoro-N-(4-methoxycyclohexyl)aniline
SMILESCOC1CCC(Nc2cc(Br)c(F)cc2F)CC1
InChIInChI=1S/C13H16BrF2NO/c1-18-9-4-2-8(3-5-9)17-13-6-10(14)11(15)7-12(13)16/h6-9,17H,2-5H2,1H3
InChIKeyNLMZBEFHQQAJOW-UHFFFAOYSA-N
XLogP4.10
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.18
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 5-bromo-2,4-difluoro-N-(4-methoxycyclohexyl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2,4-difluoro-N-(4-methoxycyclohexyl)aniline?
The IUPAC name of 5-bromo-2,4-difluoro-N-(4-methoxycyclohexyl)aniline (CID 102852647) is 5-bromo-2,4-difluoro-N-(4-methoxycyclohexyl)aniline.
What is the SMILES notation for 5-bromo-2,4-difluoro-N-(4-methoxycyclohexyl)aniline?
The canonical SMILES for 5-bromo-2,4-difluoro-N-(4-methoxycyclohexyl)aniline is COC1CCC(Nc2cc(Br)c(F)cc2F)CC1.
What is the InChIKey of 5-bromo-2,4-difluoro-N-(4-methoxycyclohexyl)aniline?
The InChIKey is NLMZBEFHQQAJOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrF2NO/c1-18-9-4-2-8(3-5-9)17-13-6-10(14)11(15)7-12(13)16/h6-9,17H,2-5H2,1H3.
What are the key properties of 5-bromo-2,4-difluoro-N-(4-methoxycyclohexyl)aniline?
5-bromo-2,4-difluoro-N-(4-methoxycyclohexyl)aniline has a molecular weight of 320.18 g/mol, XLogP of 4.10, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2,4-difluoro-N-(4-methoxycyclohexyl)aniline is sourced from PubChem (CID 102852647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).